MMsINC Database Search


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MMsINC code: MMs00780055

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CCC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C22H23NO3/c1-15(2)12-13-26-17-10-8-16(9-11-17)21-14-19(22(24)25-3)18-6-4-5-7-20(18)23-21/h4-11,14-15H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.626 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.36013	SlogP: 5.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0125095	Sterimol/B1: 2.40733	Sterimol/B2: 3.77974	Sterimol/B3: 5.42357
Sterimol/B4: 6.65035	Sterimol/L: 19.7393

Surface and Volume Properties
Accessible surface: 648.802	Positive charged surface: 421.244	Negative charged surface: 217.298	Volume: 352.875
Hydrophobic surface: 552.108	Hydrophilic surface: 96.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.